! Pwscf input file created with pymatgen.py ! Compound: CdTe &control calculation = 'bands' prefix = 'CdTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3105079742878001 celldm(2) = 1.0769696107038644 celldm(3) = 1.8710412070315281 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 639.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 564 0.00000000 0.00000000 0.00000000 1.0 0.00892857 -0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.00000000 1.0 0.02678571 -0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.04464286 0.00000000 0.00000000 1.0 0.05357143 -0.00000000 0.00000000 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